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Dicyclohexylcarbodiimide → (R)-quinuclidin-3-yl 2-(phenylamino)-2-(thiophen-2-yl)acetate hydrochloride

HRID 1255048
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HRID 1255048 반응식
[ClH:1].[C:2]1([NH:8][CH:9]([C:13]2[S:14][CH:15]=[CH:16][CH:17]=2)[C:10]([OH:12])=[O:11])[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C1CCC(N=C=NC2CCCCC2)CC1.C1C=CC2N(O)N=NC=2C=1.[N:43]12[CH2:50][CH2:49][CH:46]([CH2:47][CH2:48]1)[C@@H:45](O)[CH2:44]2>C1COCC1>[ClH:1].[N:43]12[CH2:50][CH2:49][CH:46]([CH2:47][CH2:48]1)[C@@H:45]([O:11][C:10](=[O:12])[CH:9]([NH:8][C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1)[C:13]1[S:14][CH:15]=[CH:16][CH:17]=1)[CH2:44]2
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

6

반응물 4

HCID 10868Dicyclohexylcarbodiimide3회HCID 757711-Hydroxybenzotriazole3회HCID 914043-Quinuclidinol, (-)-2회HCID 67124865HCID 67124865, 화합물

생성물 1

HCID 67425672(R)-quinuclidin-3-yl 2-(phenylamino)-2-(thiophen-2-yl)acetate hydrochloride수율 7%

시약·촉매·용매 1

HCID 8028
Tetrahydrofuran
용매

실험 절차

2-(Phenylamino)-2-(thiophen-2-yl)acetic acid hydrochloride (I89) (359 mg, 1.33 mmol), DCC (330 mg, 1.60 mmol) and HOBT (245 mg, 1.60 mmol) are dissolved in THF (15 mL). (R)-quinuclidin-3-ol (339 mg, 2.66 mmol) is added and the reaction mixture is stirred at RT for 16 hours. HOBT (20.4 mg, 0.13 mmol) and DCC (33.0 mg, 0.16 mmol) are added again and the mixture is stirred for additional 8 hours. HOBT (20.4 mg, 0.13 mmol), DCC (33.0 mg, 0.16 mmol), (R)-quinuclidin-3-ol (16.9 mg, 0.13 mmol) are added and the mixture is stirred for additional 16 hours. THF is evaporated and the resulting crude oil is dissolved in EtOAc and washed with water and brine. The organic phase is recovered, dried over Na2SO4, filtered and evaporated. The crude is first purified by flash chromatography (DCM/MeOH=9/1) and then by preparative HPLC. The pure fractions are collected and evaporated. The resulting TFA salt is dissolved in THF and passed through a PL-HCO3 cartridge (Varian, 200 mg, 1.8 mmol/g HCO3−). THF is evaporated, the product is dissolved in dioxane (2 mL) and 4M HCl in dioxane (2 mL) is added. The solvent is evaporated and the residue is dried under vacuum for 24 h to obtain the title compound as a brown solid (33 mg, 7% yield, mixture of disateroisomers).

후처리

  1. stirringthe mixture is stirred for additional 8 hours
  2. stirringthe mixture is stirred for additional 16 hours
  3. customTHF is evaporated
  4. dissolutionthe resulting crude oil is dissolved in EtOAc
  5. washwashed with water and brine
  6. customThe organic phase is recovered
  7. dry with materialdried over Na2SO4
  8. filtrationfiltered
  9. customevaporated
  10. customThe crude is first purified by flash chromatography (DCM/MeOH=9/1)
  11. customThe pure fractions are collected
  12. customevaporated
  13. dissolutionThe resulting TFA salt is dissolved in THF
  14. customTHF is evaporated
  15. dissolutionthe product is dissolved in dioxane (2 mL)
  16. addition4M HCl in dioxane (2 mL) is added
  17. customThe solvent is evaporated
  18. customthe residue is dried under vacuum for 24 h

출처 및 근거

ORD 기록
ord-f410a6205336434f9cbffe20d8c7542f
출처 데이터셋
uspto-grants-2013_06
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08455646B2

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